methyl({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 369048
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-9-11-18(12-10-15)22-23-19(16(2)27-22)13-26(3)14-20-24-21(25-28-20)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: MBMFQHVLZDTQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.368805
• LogD (pH = 7.4): 4.8295183
• Log P: 4.84011
• 摩尔折射率: 130.0472 cm^3
• 极化性: 42.145924 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.32
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6